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PUBCHEM-ZINC00214544

 MMsINC code: MMs02640499
Type: Ionized
Formula: C16H20NO2+
SMILES:   O1CC[NH+](CC1)Cc1c2c(ccc1OC)cccc2
InChI:   InChI=1/C16H19NO2/c1-18-16-7-6-13-4-2-3-5-14(13)15(16)12-17-8-10-19-11-9-17/h2-7H,8-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.341 g/mol  logS: -3.45168  SlogP: 1.5299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122693  Sterimol/B1: 1.98323  Sterimol/B2: 2.9757  Sterimol/B3: 4.84622
  Sterimol/B4: 8.04017  Sterimol/L: 13.7526 
 
 Surface and Volume Properties
  Accessible surface: 487.913  Positive charged surface: 367.879  Negative charged surface: 110.618  Volume: 267.25
  Hydrophobic surface: 459.937  Hydrophilic surface: 27.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02640498
PUBCHEM-ZINC00214544